CID 6433889

7-ketocytochalasin d

Structural Information

Molecular Formula
C30H35NO6
SMILES
C[C@H]1C/C=C/[C@H]2C(=O)C(=C)[C@H]([C@@H]3C2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C
InChI
InChI=1S/C30H35NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-25,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,29+,30?/m0/s1
InChIKey
URDNQMPFCSWQIG-NIURYRHESA-N
Compound name
[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,12,18-trioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.24643 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.25371 218.5
[M+Na]+ 528.23565 224.6
[M-H]- 504.23915 221.2
[M+NH4]+ 523.28025 227.4
[M+K]+ 544.20959 219.6
[M+H-H2O]+ 488.24369 214.9
[M+HCOO]- 550.24463 226.1
[M+CH3COO]- 564.26028 237.7
[M+Na-2H]- 526.22110 211.7
[M]+ 505.24588 214.2
[M]- 505.24698 214.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.